REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3jsd_1_B DATA FIRST_RESID 1 DATA SEQUENCE FVNQHLCXSH LVEALYLVCG ERGFFYTPKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.779 175.800 -0.035 0.000 0.967 1 F CA 0.000 57.983 58.000 -0.029 0.000 1.383 1 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 2 V N 2.288 121.786 119.914 -0.693 0.000 2.788 2 V HA 0.188 4.282 4.120 -0.044 0.000 0.307 2 V C -0.104 175.855 176.094 -0.224 0.000 1.069 2 V CA 0.080 62.111 62.300 -0.448 0.000 1.173 2 V CB 0.916 32.407 31.823 -0.553 0.000 0.925 2 V HN 0.849 nan 8.190 nan 0.000 0.492 3 N N 4.396 123.002 118.700 -0.156 0.000 2.746 3 N HA 0.476 5.189 4.740 -0.044 0.000 0.250 3 N C -0.732 174.668 175.510 -0.182 0.000 1.146 3 N CA -0.528 52.451 53.050 -0.119 0.000 0.828 3 N CB 1.305 39.745 38.487 -0.078 0.000 1.158 3 N HN 1.072 nan 8.380 nan 0.000 0.519 4 Q N 1.099 120.766 119.800 -0.222 0.000 2.594 4 Q HA 0.219 4.533 4.340 -0.044 0.000 0.278 4 Q C -1.570 174.257 176.000 -0.288 0.000 0.961 4 Q CA -0.916 54.701 55.803 -0.309 0.000 0.844 4 Q CB 0.601 29.217 28.738 -0.203 0.000 1.475 4 Q HN 0.309 nan 8.270 nan 0.000 0.389 5 H N 2.134 121.188 119.070 -0.026 0.000 3.191 5 H HA 0.180 4.708 4.556 -0.046 0.000 0.261 5 H C -0.405 174.913 175.328 -0.016 0.000 1.013 5 H CA 0.367 56.409 56.048 -0.010 0.000 1.457 5 H CB -0.189 29.570 29.762 -0.004 0.000 1.535 5 H HN 0.401 nan 8.280 nan 0.000 0.518 6 L N 4.423 125.696 121.223 0.084 0.000 2.265 6 L HA 0.248 4.561 4.340 -0.044 0.000 0.288 6 L C 0.234 177.166 176.870 0.103 0.000 1.058 6 L CA -0.248 54.630 54.840 0.062 0.000 0.809 6 L CB 0.723 42.807 42.059 0.041 0.000 1.179 6 L HN 0.561 nan 8.230 nan 0.000 0.429 10 H N 1.511 120.542 119.070 -0.065 0.000 2.363 10 H HA 0.165 4.703 4.556 -0.030 0.000 0.301 10 H C 2.209 177.491 175.328 -0.077 0.000 1.074 10 H CA 1.508 57.520 56.048 -0.061 0.000 1.354 10 H CB -0.332 29.404 29.762 -0.043 0.000 1.397 10 H HN 0.229 nan 8.280 nan 0.000 0.516 11 L N 0.900 122.139 121.223 0.025 0.000 2.012 11 L HA -0.137 4.177 4.340 -0.044 0.000 0.210 11 L C 2.398 179.174 176.870 -0.157 0.000 1.073 11 L CA 1.227 56.049 54.840 -0.029 0.000 0.748 11 L CB -0.876 41.193 42.059 0.016 0.000 0.891 11 L HN -0.047 nan 8.230 nan 0.000 0.431 12 V N -0.117 119.645 119.914 -0.255 0.000 2.261 12 V HA -0.280 3.813 4.120 -0.044 0.000 0.246 12 V C 2.653 178.611 176.094 -0.227 0.000 1.047 12 V CA 1.864 63.959 62.300 -0.341 0.000 1.015 12 V CB -0.629 30.986 31.823 -0.346 0.000 0.642 12 V HN 0.620 nan 8.190 nan 0.000 0.446 13 E N 0.701 120.826 120.200 -0.124 0.000 2.160 13 E HA -0.198 4.126 4.350 -0.044 0.000 0.195 13 E C 1.990 178.608 176.600 0.029 0.000 0.991 13 E CA 1.703 58.092 56.400 -0.019 0.000 0.810 13 E CB -0.374 29.312 29.700 -0.024 0.000 0.742 13 E HN 0.543 nan 8.360 nan 0.000 0.466 14 A N 0.438 123.237 122.820 -0.034 0.000 1.872 14 A HA -0.063 4.231 4.320 -0.044 0.000 0.214 14 A C 2.274 179.806 177.584 -0.086 0.000 1.187 14 A CA 1.242 53.271 52.037 -0.013 0.000 0.614 14 A CB -0.703 18.297 19.000 0.001 0.000 0.826 14 A HN 0.339 nan 8.150 nan 0.000 0.442 15 L N -1.807 119.252 121.223 -0.274 0.000 2.079 15 L HA -0.236 4.077 4.340 -0.044 0.000 0.210 15 L C 2.596 179.221 176.870 -0.407 0.000 1.081 15 L CA 1.897 56.433 54.840 -0.506 0.000 0.752 15 L CB -0.683 40.707 42.059 -1.115 0.000 0.896 15 L HN 0.614 nan 8.230 nan 0.000 0.433 16 Y N 0.315 120.375 120.300 -0.400 0.000 2.128 16 Y HA -0.296 4.234 4.550 -0.033 0.000 0.284 16 Y C 2.315 178.234 175.900 0.033 0.000 1.154 16 Y CA 1.605 59.710 58.100 0.009 0.000 1.149 16 Y CB -0.184 38.324 38.460 0.081 0.000 0.976 16 Y HN -0.009 nan 8.280 nan 0.000 0.505 17 L N -0.967 120.215 121.223 -0.069 0.000 2.056 17 L HA -0.139 4.175 4.340 -0.044 0.000 0.207 17 L C 2.411 179.217 176.870 -0.107 0.000 1.078 17 L CA 1.340 56.107 54.840 -0.121 0.000 0.749 17 L CB -0.871 41.203 42.059 0.025 0.000 0.901 17 L HN 0.161 nan 8.230 nan 0.000 0.433 18 V N -1.508 118.368 119.914 -0.064 0.000 2.244 18 V HA -0.328 3.766 4.120 -0.044 0.000 0.244 18 V C 2.503 178.551 176.094 -0.075 0.000 1.042 18 V CA 1.927 64.189 62.300 -0.063 0.000 1.006 18 V CB -0.762 31.023 31.823 -0.065 0.000 0.641 18 V HN 0.546 nan 8.190 nan 0.000 0.446 19 C N 0.087 119.351 119.300 -0.060 0.000 2.435 19 C HA 0.173 4.607 4.460 -0.044 0.000 0.279 19 C C 2.378 177.346 174.990 -0.037 0.000 1.321 19 C CA 0.155 59.167 59.018 -0.010 0.000 1.752 19 C CB -1.655 26.145 27.740 0.100 0.000 1.959 19 C HN 0.841 nan 8.230 nan 0.000 0.500 20 G N 1.038 109.762 108.800 -0.126 0.000 2.699 20 G HA2 -0.497 3.437 3.960 -0.044 0.000 0.351 20 G HA3 -0.497 3.437 3.960 -0.044 0.000 0.351 20 G C 0.939 175.781 174.900 -0.098 0.000 1.191 20 G CA 1.450 46.432 45.100 -0.197 0.000 0.953 20 G HN 0.446 nan 8.290 nan 0.000 0.557 21 E N 0.470 120.636 120.200 -0.056 0.000 2.072 21 E HA 0.002 4.326 4.350 -0.044 0.000 0.191 21 E C 2.805 179.408 176.600 0.005 0.000 0.985 21 E CA 1.584 57.972 56.400 -0.019 0.000 0.801 21 E CB -0.162 29.529 29.700 -0.016 0.000 0.750 21 E HN 0.569 nan 8.360 nan 0.000 0.452 22 R N -0.409 120.098 120.500 0.011 0.000 2.091 22 R HA 0.013 4.326 4.340 -0.044 0.000 0.238 22 R C 1.158 177.489 176.300 0.051 0.000 1.136 22 R CA 0.856 56.975 56.100 0.032 0.000 0.959 22 R CB -0.489 29.832 30.300 0.036 0.000 0.856 22 R HN 0.279 nan 8.270 nan 0.000 0.437 23 G N -0.076 108.770 108.800 0.077 0.000 2.631 23 G HA2 -0.115 3.819 3.960 -0.044 0.000 0.504 23 G HA3 -0.115 3.819 3.960 -0.044 0.000 0.504 23 G C -0.553 174.449 174.900 0.169 0.000 1.306 23 G CA -0.312 44.832 45.100 0.073 0.000 0.897 23 G HN 0.352 nan 8.290 nan 0.000 0.520 24 F N -2.483 117.493 119.950 0.044 0.000 2.817 24 F HA 0.838 5.337 4.527 -0.048 0.000 0.317 24 F C -0.940 174.897 175.800 0.062 0.000 1.168 24 F CA -1.809 56.166 58.000 -0.042 0.000 0.911 24 F CB 0.835 39.769 39.000 -0.110 0.000 1.337 24 F HN 1.291 nan 8.300 nan 0.000 0.464 25 F N 0.662 120.836 119.950 0.373 0.000 2.540 25 F HA 0.737 5.240 4.527 -0.041 0.000 0.317 25 F C -1.925 174.143 175.800 0.446 0.000 1.104 25 F CA -1.746 56.403 58.000 0.249 0.000 0.913 25 F CB 1.385 40.457 39.000 0.120 0.000 1.170 25 F HN 0.702 nan 8.300 nan 0.000 0.450 26 Y N 2.710 123.264 120.300 0.423 0.000 2.326 26 Y HA 0.627 5.161 4.550 -0.026 0.000 0.331 26 Y C -0.873 175.178 175.900 0.252 0.000 0.962 26 Y CA -0.928 57.366 58.100 0.323 0.000 1.167 26 Y CB 1.784 40.444 38.460 0.333 0.000 1.148 26 Y HN 0.863 nan 8.280 nan 0.000 0.463 27 T N 5.278 119.655 114.554 -0.294 0.000 3.038 27 T HA 0.345 4.668 4.350 -0.044 0.000 0.344 27 T C -3.045 171.436 174.700 -0.365 0.000 1.054 27 T CA -1.768 60.171 62.100 -0.268 0.000 1.092 27 T CB 1.213 70.064 68.868 -0.029 0.000 1.031 27 T HN 0.534 nan 8.240 nan 0.000 0.482 28 P HA 0.299 nan 4.420 nan 0.000 0.256 28 P C 0.093 177.326 177.300 -0.112 0.000 1.688 28 P CA -0.478 62.453 63.100 -0.281 0.000 1.162 28 P CB 0.434 32.005 31.700 -0.214 0.000 1.870 29 K N 0.698 121.052 120.400 -0.077 0.000 2.400 29 K HA 0.101 4.395 4.320 -0.044 0.000 0.194 29 K C 0.452 177.041 176.600 -0.018 0.000 1.033 29 K CA 0.097 56.362 56.287 -0.036 0.000 1.021 29 K CB 0.004 32.490 32.500 -0.024 0.000 0.808 29 K HN 0.321 nan 8.250 nan 0.000 0.505 30 T N 0.000 114.545 114.554 -0.015 0.000 3.816 30 T HA 0.000 4.324 4.350 -0.044 0.000 0.228 30 T CA 0.000 62.102 62.100 0.003 0.000 1.349 30 T CB 0.000 68.871 68.868 0.004 0.000 0.612 30 T HN 0.000 nan 8.240 nan 0.000 0.658